4-{4-[2-AMINO-6-(4-NITRO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SKMJSVMHZUDADM-UHFFFAOYSA-N
Smiles Nc1nc(cc(n1)c2ccc(cc2)[N+](=O)[O-])c3ccc(NC4=CC(=O)Oc5ccccc45)cc3
InChI
InChI=1S/C25H17N5O4/c26-25-28-20(13-21(29-25)16-7-11-18(12-8-16)30(32)33)15-5-9-17(10-6-15)27-22-14-24(31)34-23-4-2-1-3-19(22)23/h1-14,27H,(H2,26,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H17N5O4
Molecular Weight 451.43
AlogP 4.77
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 135.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2282532
PubChem 76334426
CONTENTS